| Compound ID | VLA-UNK-f702bf1c-4 |
| ΔG / kcal M-1 | −8.8 ± 0.2 |
| pIC50 | 6.4 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN811 | VLA-UCB-50c39ae8-2_1 |
|
VLA-UNK-f702bf1c-4_1 |
|
−0.1 ± 0.2 |
|
|
|
|||
| RUN823 | VLA-UCB-50c39ae8-2_1 |
|
VLA-UNK-f702bf1c-4_2 |
|
1.1 ± 0.3 |
|
|
|
|||
